methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine

C39H57N3O3S — CID 159756283

IUPACmethane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine
SMILESC.COc1ccccc1C(C)C.CSc1cccc(C(C)C)n1.Cc1ccc(C(C)C)cc1[N+](=O)[O-].Cc1cccc(C(C)C)n1
InChIInChI=1S/C10H13NO2.C10H14O.C9H13NS.C9H13N.CH4/c1-7(2)9-5-4-8(3)10(6-9)11(12)13;1-8(2)9-6-4-5-7-10(9)11-3;1-7(2)8-5-4-6-9(10-8)11-3;1-7(2)9-6-4-5-8(3)10-9;/h4-7H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;1H4
InChIKeyNEHPGPHMSNWMBR-UHFFFAOYSA-N
MW647.97 g/mol
LogP11.92
Rot. Bonds7

About methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine

methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine (PubChem CID 159756283) has the molecular formula C39H57N3O3S and a molecular weight of 647.97 g/mol. Its IUPAC name is methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine.

Molecular Properties

Compound Namemethane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine
PubChem CID159756283
Molecular FormulaC39H57N3O3S
Molecular Weight647.97 g/mol
Exact Mass647.41
IUPAC Namemethane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine
SMILESC.COc1ccccc1C(C)C.CSc1cccc(C(C)C)n1.Cc1ccc(C(C)C)cc1[N+](=O)[O-].Cc1cccc(C(C)C)n1
InChIInChI=1S/C10H13NO2.C10H14O.C9H13NS.C9H13N.CH4/c1-7(2)9-5-4-8(3)10(6-9)11(12)13;1-8(2)9-6-4-5-7-10(9)11-3;1-7(2)8-5-4-6-9(10-8)11-3;1-7(2)9-6-4-5-8(3)10-9;/h4-7H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;1H4
InChIKeyNEHPGPHMSNWMBR-UHFFFAOYSA-N
XLogP11.92
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.97
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine with MolForge

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Launch Full Analysis

Related Compounds

CID 158735382
CID 158735382
(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
CID 91678407
2-methyl-6-propan-2-ylpyridine
CID 12791785
methane;1-methoxy-2,4-di(propan-2-yl)benzene;1-methyl-2,4-di(propan-2-yl)benzene
CID 158966469
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
(4-methoxy-3-nitrophenyl)-naphthalen-1-ylmethanol
CID 91678597
2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene
CID 3772292
ethane;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene
CID 178128106
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
2-methyl-6-[(2-propan-2-ylphenoxy)methyl]pyridine
CID 79260812

Frequently Asked Questions

What is the IUPAC name of methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine?
The IUPAC name of methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine (CID 159756283) is methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine.
What is the SMILES notation for methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine?
The canonical SMILES for methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine is C.COc1ccccc1C(C)C.CSc1cccc(C(C)C)n1.Cc1ccc(C(C)C)cc1[N+](=O)[O-].Cc1cccc(C(C)C)n1.
What is the InChIKey of methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine?
The InChIKey is NEHPGPHMSNWMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C10H14O.C9H13NS.C9H13N.CH4/c1-7(2)9-5-4-8(3)10(6-9)11(12)13;1-8(2)9-6-4-5-7-10(9)11-3;1-7(2)8-5-4-6-9(10-8)11-3;1-7(2)9-6-4-5-8(3)10-9;/h4-7H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;1H4.
What are the key properties of methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine?
methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine has a molecular weight of 647.97 g/mol, XLogP of 11.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-nitro-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-methylsulfanyl-6-propan-2-ylpyridine is sourced from PubChem (CID 159756283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).